ACCESSION: MSBNK-BAFG-CSL2311109938
RECORD_TITLE: Terbutrynesulfoxide; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Terbutrynesulfoxide
CH$COMPOUND_CLASS: Transformation_product
CH$FORMULA: C₁₀H₁₉N₅OS
CH$EXACT_MASS: 257.131
CH$SMILES: CCNC1=NC(=NC(=N1)S(=O)C)NC(C)(C)C
CH$IUPAC: InChI=1S/C10H19N5OS/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)17(5)16/h6H2,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 82985-33-9
CH$LINK: INCHIKEY LMUNBZZRYCNYLJ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.816 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 258.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014i-9100000000-2e9ae27c1f183fcb045e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  42.0352 1.3 14
  43.0425 22.4 254
  44.0586 4.1 46
  44.9925 1.1 12
  47.0073 1.7 19
  55.0392 4.3 48
  56.0449 3 34
  57.0522 0.9 10
  57.9834 1.5 17
  58.0741 1 11
  59.0564 3.2 36
  67.0358 0.9 10
  68.0319 87.9 999
  69.0156 58.5 664
  69.0381 12 136
  70.0474 8.9 101
  71.0664 8.8 100
  71.9968 7.3 82
  82.0451 1.5 17
  84.0602 1.6 18
  84.9909 43.4 493
  85.057 1.3 14
  86.0395 12.7 144
  86.0632 0.9 10
  94.0447 2.8 31
  95.0505 1.3 14
  96.0605 9.3 105
  97.0511 10.9 123
  98.0629 2.8 31
  99.0053 2.1 23
  110.049 2.3 26
  111.0349 2.3 26
  111.066 12.1 137
  112.0657 14.4 163
  113.0217 1.5 17
  114.0701 2.5 28
  121.0539 5.1 57
  122.0637 1.4 15
  124.0644 4.9 55
  127.0117 2.2 25
  138.0794 4.3 48
  139.088 1.8 20
  155.0414 0.9 10
//